MMsINC Database Search


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MMsINC code: MMs00004345

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

OC(=O)C(N)Cc1cc2c(cc1)cccc2

InChI:

InChI=1/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6076 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.98499	SlogP: 1.79417	Reactive groups: 0

Topological Properties
Globularity: 0.0418417	Sterimol/B1: 2.86058	Sterimol/B2: 3.19141	Sterimol/B3: 4.02846
Sterimol/B4: 4.39367	Sterimol/L: 14.1101

Surface and Volume Properties
Accessible surface: 429.303	Positive charged surface: 235.549	Negative charged surface: 183.778	Volume: 211.75
Hydrophobic surface: 291.979	Hydrophilic surface: 137.324

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.